Gaussian 09 GINC-KIMIK2065 CBGUSER 000142242 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13118.inp" -scrdir="/scratch/" chk=000142242.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 2 3 9 12 4 10 13 5 6 14 7 8 15 7 16 17 8 18 19 20 21 22 23 11 24 25 11 26 27 28 29 1.5324 1.5334 1.512 1.1036 1.5335 1.512 1.1036 1.5556 1.5468 1.0938 1.5467 1.5556 1.0938 1.5528 1.0967 1.0969 1.5531 1.0963 1.0966 1.0963 1.0966 1.0966 1.0968 1.558 1.0957 1.0937 1.558 1.0957 1.0937 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 9 1 1 1 4 4 10 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 16 3 3 3 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 1 1 1 11 11 24 2 2 2 11 11 26 9 9 9 10 10 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 12 9 12 12 4 10 13 10 13 13 5 6 14 6 14 14 7 8 15 8 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 108.2725 100.1821 110.6395 126.8822 106.2396 104.1111 108.2702 100.1967 110.646 126.8766 106.2343 104.1057 104.0174 111.8172 112.0189 105.809 111.1528 111.5994 111.812 104.0229 112.0139 105.8067 111.607 111.1522 109.3611 110.8616 110.2909 109.5179 110.1916 106.5856 110.1956 110.5844 109.8532 109.256 110.1322 106.7599 110.2008 110.5777 109.8567 109.2632 110.1347 106.7477 109.3545 110.8663 110.2959 109.5156 110.1872 106.5895 101.0196 111.8734 112.8996 110.7046 111.7629 108.4832 101.0242 111.8655 112.9101 110.7014 111.7597 108.4824 106.6807 111.119 110.0324 110.0277 111.126 107.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 3 9 9 9 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 10 13 4 10 13 4 10 13 5 6 14 5 6 14 5 6 14 11 24 25 11 24 25 11 24 25 7 8 15 7 8 15 7 8 15 11 26 27 11 26 27 11 26 27 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 34.5748 169.1203 -81.4658 169.119 -56.3355 53.0783 -81.4699 53.0756 162.4895 -79.6058 34.1223 160.2514 161.6766 -84.5953 41.5338 39.2631 152.9912 -80.8797 43.816 -73.9792 163.3082 166.0258 48.2306 -74.482 -70.6669 171.5379 48.8253 34.1199 -79.6062 160.2511 -84.6125 161.6614 41.5186 152.9924 39.2663 -80.8765 43.7787 -74.0118 163.2748 165.996 48.2055 -74.5079 -70.7147 171.4948 48.7814 48.2761 -72.5802 169.6068 -69.6802 169.4634 51.6505 169.0021 48.1458 -69.6671 -63.2262 175.8761 58.289 49.387 -71.5107 170.9022 170.4157 49.518 -68.0691 -63.218 175.8763 58.306 49.3979 -71.5078 170.9218 170.4287 49.523 -68.0474 48.2673 -72.5849 169.5914 -69.6847 169.4632 51.6394 168.9903 48.1382 -69.6856 17.3867 139.0761 -103.9718 139.0569 -99.2538 17.6984 -104.0041 17.6853 134.6374 17.3921 139.0625 -103.9977 139.0818 -99.2479 17.6919 -103.957 17.7134 134.6532 -16.9031 103.0308 -137.5494 101.7408 -138.3254 -18.9056 -137.2073 -17.2735 102.1463 -16.8356 -137.4709 103.1079 101.8002 -18.8351 -138.2563 -137.1534 102.2113 -17.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5162 LenP2D= 18584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00363 0.00527 0.00842 0.01545 0.01783 0.01964 0.02033 0.02888 0.03016 0.03150 0.03565 0.03586 0.03948 0.04111 0.04135 0.04510 0.04528 0.04573 0.04835 0.04865 0.04979 0.05044 0.05349 0.05669 0.05686 0.05783 0.06133 0.06177 0.06617 0.06688 0.07016 0.07328 0.07621 0.07683 0.07695 0.07749 0.07760 0.07924 0.07944 0.08409 0.08942 0.09093 0.10747 0.11132 0.12224 0.14625 0.15131 0.18015 0.19370 0.20123 0.23986 0.24631 0.24719 0.25585 0.25938 0.26350 0.27273 0.27525 0.27722 0.29678 0.29952 0.31068 0.33182 0.33286 0.33739 0.34011 0.34029 0.34048 0.34056 0.34060 0.34094 0.34117 0.34165 0.34200 0.34210 0.34330 0.34368 0.34373 0.34384 0.34556 RFO step: Lambda=-7.21804911D-07. 1 2 0.00092534 0.00000062 0.00000060 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.93084 2.93450 2.91408 2.10570 2.93451 2.91407 2.10569 2.95415 2.94293 2.09189 2.94293 2.95414 2.09189 2.97115 2.09203 2.09292 2.97116 2.09183 2.09191 2.09183 2.09191 2.09203 2.09292 2.99428 2.09224 2.08813 2.99432 2.09224 2.08813 2.08845 2.08845 1.88523 1.76573 1.86851 2.23537 1.85149 1.83236 1.88522 1.76576 1.86850 2.23533 1.85149 1.83238 1.82538 1.93449 1.96443 1.86969 1.93201 1.93285 1.93449 1.82539 1.96442 1.86969 1.93285 1.93201 1.90427 1.92505 1.91259 1.92493 1.92811 1.86879 1.90939 1.91471 1.92261 1.92285 1.93319 1.86068 1.90939 1.91471 1.92261 1.92285 1.93319 1.86067 1.90427 1.92506 1.91259 1.92492 1.92810 1.86880 1.77254 1.94334 1.98218 1.93344 1.95247 1.87981 1.77259 1.94337 1.98212 1.93344 1.95246 1.87980 1.86450 1.93241 1.93402 1.93395 1.93249 1.86747 0.58377 2.96593 -1.40345 2.96596 -0.93506 0.97875 -1.40345 0.97871 2.89252 -1.38012 0.62922 2.80463 2.79295 -1.48090 0.69451 0.61838 2.62771 -1.48005 0.72931 -1.32929 2.82835 2.88867 0.83006 -1.29548 -1.21230 3.01228 0.88674 0.62922 -1.38012 2.80463 -1.48090 2.79295 0.69451 2.62771 0.61837 -1.48006 0.72905 -1.32958 2.82809 2.88840 0.82976 -1.29575 -1.21258 3.01197 0.88646 0.81924 -1.29772 2.93234 -1.23499 2.93124 0.87811 2.93919 0.82223 -1.23089 -1.15774 3.01429 0.97123 0.82375 -1.28740 2.95273 2.93223 0.82107 -1.22198 -1.15774 3.01428 0.97124 0.82376 -1.28739 2.95275 2.93224 0.82108 -1.22197 0.81923 -1.29773 2.93233 -1.23500 2.93123 0.87810 2.93918 0.82223 -1.23091 0.35005 2.45626 -1.77256 2.46709 -1.70989 0.34447 -1.75356 0.35265 2.40701 0.35006 2.46710 -1.75355 2.45627 -1.70988 0.35266 -1.77255 0.34449 2.40702 -0.27887 1.82848 -2.38537 1.78685 -2.38898 -0.31965 -2.39873 -0.29137 1.77796 -0.27845 -2.38481 1.82903 1.78733 -0.31903 -2.38838 -2.39827 1.77855 -0.29079 0.00016 -0.00020 0.00000 -0.00003 -0.00020 0.00000 -0.00003 -0.00009 0.00005 -0.00004 0.00005 -0.00009 -0.00004 -0.00006 -0.00008 -0.00001 -0.00007 -0.00010 0.00003 -0.00010 0.00003 -0.00008 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00004 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00003 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-0.00047 0.00008 -0.00003 0.00013 0.00052 0.00041 0.00057 -0.00054 -0.00065 -0.00049 0.00125 -0.00063 -0.00024 -0.00008 -0.00064 -0.00024 -0.00008 -0.00047 0.00027 -0.00009 0.00027 -0.00047 -0.00008 -0.00034 -0.00029 -0.00007 -0.00035 -0.00031 0.00005 -0.00032 0.00005 -0.00029 -0.00007 -0.00031 -0.00020 -0.00009 -0.00032 -0.00020 -0.00009 -0.00014 -0.00014 -0.00006 -0.00002 -0.00011 0.00036 -0.00049 0.00028 -0.00005 -0.00003 -0.00011 0.00037 -0.00050 0.00027 -0.00011 -0.00065 0.00003 0.00018 0.00026 0.00027 -0.00065 -0.00011 0.00004 0.00019 0.00027 0.00026 0.00003 0.00053 -0.00029 -0.00024 0.00013 -0.00016 0.00011 0.00060 -0.00095 -0.00014 0.00043 -0.00005 0.00011 0.00060 -0.00095 -0.00014 0.00043 -0.00004 0.00004 0.00052 -0.00029 -0.00023 0.00014 -0.00017 0.00059 0.00018 0.00031 -0.00017 -0.00032 -0.00054 0.00057 0.00017 0.00033 -0.00016 -0.00032 -0.00053 -0.00013 0.00009 0.00010 0.00012 0.00007 -0.00023 0.00030 0.00071 0.00095 0.00069 0.00109 0.00134 0.00095 0.00136 0.00160 0.00002 -0.00012 -0.00024 -0.00019 -0.00033 -0.00045 -0.00036 -0.00051 -0.00063 -0.00071 -0.00092 -0.00057 -0.00054 -0.00075 -0.00041 -0.00068 -0.00089 -0.00054 -0.00012 0.00002 -0.00024 -0.00033 -0.00019 -0.00045 -0.00051 -0.00036 -0.00063 -0.00063 -0.00083 -0.00049 -0.00045 -0.00065 -0.00032 -0.00059 -0.00079 -0.00045 -0.00075 -0.00081 -0.00074 -0.00004 -0.00010 -0.00004 -0.00063 -0.00069 -0.00063 -0.00087 -0.00115 -0.00088 -0.00122 -0.00150 -0.00123 -0.00063 -0.00091 -0.00064 -0.00088 -0.00114 -0.00089 -0.00123 -0.00150 -0.00124 -0.00064 -0.00091 -0.00066 -0.00074 -0.00080 -0.00073 -0.00003 -0.00010 -0.00002 -0.00063 -0.00069 -0.00061 0.00132 0.00204 0.00216 0.00184 0.00256 0.00269 0.00158 0.00230 0.00242 0.00132 0.00184 0.00157 0.00204 0.00256 0.00229 0.00216 0.00268 0.00241 0.00018 0.00029 0.00013 0.00063 0.00074 0.00058 -0.00038 -0.00027 -0.00044 0.00004 -0.00006 0.00011 0.00047 0.00038 0.00054 -0.00053 -0.00063 -0.00046 2.93209 2.93387 2.91383 2.10562 2.93387 2.91383 2.10562 2.95368 2.94320 2.09181 2.94321 2.95368 2.09181 2.97081 2.09174 2.09285 2.97081 2.09152 2.09196 2.09152 2.09196 2.09174 2.09285 2.99398 2.09205 2.08804 2.99400 2.09204 2.08804 2.08832 2.08831 1.88517 1.76571 1.86840 2.23572 1.85099 1.83264 1.88517 1.76573 1.86840 2.23570 1.85099 1.83265 1.82527 1.93385 1.96446 1.86988 1.93227 1.93312 1.93385 1.82528 1.96446 1.86988 1.93311 1.93227 1.90431 1.92557 1.91230 1.92469 1.92824 1.86863 1.90949 1.91531 1.92166 1.92271 1.93362 1.86063 1.90949 1.91531 1.92166 1.92271 1.93362 1.86063 1.90431 1.92558 1.91230 1.92469 1.92824 1.86863 1.77313 1.94352 1.98248 1.93328 1.95215 1.87927 1.77316 1.94353 1.98245 1.93327 1.95214 1.87926 1.86436 1.93250 1.93412 1.93407 1.93255 1.86724 0.58407 2.96663 -1.40249 2.96666 -0.93397 0.98009 -1.40250 0.98006 2.89412 -1.38010 0.62910 2.80439 2.79276 -1.48123 0.69406 0.61801 2.62721 -1.48068 0.72860 -1.33021 2.82778 2.88812 0.82931 -1.29588 -1.21298 3.01139 0.88620 0.62910 -1.38009 2.80439 -1.48123 2.79276 0.69406 2.62721 0.61801 -1.48069 0.72842 -1.33041 2.82760 2.88794 0.82911 -1.29606 -1.21317 3.01119 0.88601 0.81849 -1.29853 2.93160 -1.23503 2.93114 0.87808 2.93855 0.82153 -1.23152 -1.15862 3.01314 0.97035 0.82253 -1.28889 2.95150 2.93160 0.82017 -1.22262 -1.15862 3.01314 0.97035 0.82253 -1.28889 2.95150 2.93160 0.82017 -1.22262 0.81849 -1.29853 2.93160 -1.23503 2.93113 0.87807 2.93856 0.82154 -1.23152 0.35138 2.45830 -1.77040 2.46893 -1.70733 0.34716 -1.75198 0.35494 2.40943 0.35138 2.46894 -1.75198 2.45830 -1.70732 0.35495 -1.77039 0.34717 2.40944 -0.27870 1.82877 -2.38525 1.78748 -2.38824 -0.31907 -2.39911 -0.29165 1.77752 -0.27841 -2.38487 1.82914 1.78780 -0.31866 -2.38783 -2.39880 1.77792 -0.29125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000037 0.004289 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214602e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 2 3 9 12 4 10 13 5 6 14 7 8 15 7 16 17 8 18 19 20 21 22 23 11 24 25 11 26 27 28 29 1.5509 1.5529 1.5421 1.1143 1.5529 1.5421 1.1143 1.5633 1.5573 1.107 1.5573 1.5633 1.107 1.5723 1.1071 1.1075 1.5723 1.1069 1.107 1.107 1.107 1.1071 1.1075 1.5845 1.1072 1.105 1.5845 1.1072 1.105 1.1052 1.1052 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 9 1 1 1 4 4 10 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 16 3 3 3 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 1 1 1 11 11 24 2 2 2 11 11 26 9 9 9 10 10 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 12 9 12 12 4 10 13 10 13 13 5 6 14 6 14 14 7 8 15 8 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 108.0156 101.169 107.0575 128.0771 106.0824 104.9864 108.0152 101.1707 107.0574 128.0747 106.0825 104.9878 104.5865 110.8384 112.5534 107.1255 110.6958 110.7442 110.8384 104.587 112.553 107.1253 110.7441 110.6961 109.1069 110.2971 109.5833 110.2902 110.4725 107.0739 109.3997 109.7048 110.1576 110.1711 110.7635 106.609 109.3998 109.7048 110.1575 110.1714 110.7637 106.6086 109.1067 110.2976 109.5834 110.2898 110.4721 107.0742 101.5591 111.3452 113.5703 110.7782 111.868 107.7051 101.562 111.3467 113.5673 110.7777 111.8678 107.7045 106.8279 110.7187 110.8112 110.8075 110.7233 106.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 9 9 9 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 4 4 4 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 10 13 4 10 13 4 10 13 5 6 14 5 6 14 5 6 14 11 24 25 11 24 25 11 24 25 7 8 15 7 8 15 7 8 15 11 26 27 11 26 27 11 26 27 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 33.4476 169.9352 -80.4116 169.9372 -53.5752 56.078 -80.4117 56.0759 165.7292 -79.0751 36.0515 160.6937 160.024 -84.8494 39.7928 35.4303 150.5569 -84.8009 41.7865 -76.1628 162.0525 165.5085 47.5592 -74.2255 -69.4598 172.5909 50.8063 36.0518 -79.0749 160.6934 -84.8493 160.024 39.7924 150.5569 35.4302 -84.8014 41.7715 -76.1795 162.0377 165.493 47.5419 -74.2409 -69.4756 172.5734 50.7905 46.9388 -74.354 168.0107 -70.7597 167.9475 50.3123 168.4031 47.1102 -70.525 -66.3338 172.7061 55.6476 47.1977 -73.7625 169.1791 168.0042 47.0441 -70.0144 -66.3337 172.7058 55.6479 47.1982 -73.7623 169.1798 168.005 47.0445 -70.0134 46.9384 -74.3542 168.0099 -70.7602 167.9472 50.3113 168.4027 47.1101 -70.5259 20.0566 140.7334 -101.5602 141.3537 -97.9695 19.7369 -100.4715 20.2052 137.9117 20.0571 141.3545 -100.4709 140.7337 -97.969 20.2057 -101.5597 19.7377 137.9123 -15.9782 104.7643 -136.6718 102.3791 -136.8784 -18.3144 -137.437 -16.6945 101.8694 -15.9539 -136.6398 104.7957 102.4065 -18.2793 -136.8438 -137.4108 101.9034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532419 0.000000 1.533366 2.484550 0.000000 2.484637 1.533517 2.639828 0.000000 2.434446 3.052524 1.555575 2.542120 0.000000 2.550846 2.724196 1.546814 2.536403 2.474568 0.000000 2.724104 2.550806 2.536288 1.546711 1.552844 3.009314 0.000000 3.052736 2.434695 2.542303 1.555626 2.794346 1.553061 2.474490 0.000000 1.512014 2.335316 2.724034 3.713779 3.891665 3.506017 4.203488 4.162275 0.000000 2.335525 1.511963 3.713794 2.724057 4.162129 4.203574 3.506018 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3.890874 4.164542 4.603630 4.994456 2.376187 4.556851 2.481030 4.331574 0.000000 3.438513 3.950037 2.197964 3.150132 1.107523 2.654639 2.217362 2.949882 4.881123 5.235598 5.812103 3.519278 4.507124 2.617164 4.024593 1.781053 0.000000 3.515372 3.826521 2.193881 3.423116 2.857210 1.106949 3.668739 2.213062 4.494464 5.339248 5.637523 4.289139 3.697386 2.466197 4.329773 3.781519 2.566351 0.000000 2.773128 2.896861 2.199741 3.162083 3.481012 1.106990 3.965224 2.220698 3.282749 4.266670 4.340332 3.827406 2.374276 2.617110 4.038606 4.355273 3.727911 1.775185 0.000000 3.826520 3.515378 3.423122 2.193884 2.213062 3.668741 1.106951 2.857203 5.339242 4.494426 5.637411 3.697384 4.289143 4.329774 2.466198 2.814719 2.369504 4.049017 4.655596 0.000000 2.896865 2.773132 3.162091 2.199742 2.220694 3.965227 1.106990 3.481007 4.266651 3.282711 4.340116 2.374280 3.827406 4.038612 2.617102 2.375339 3.045363 4.655597 4.756149 1.775183 0.000000 3.724441 2.821876 3.425832 2.206822 3.890874 2.214669 3.479050 1.107054 4.603652 4.164548 4.994684 4.556860 2.376212 4.331578 2.481037 4.961542 4.037248 2.814710 2.375338 3.781514 4.355274 0.000000 3.950030 3.438520 3.150125 2.197961 2.949871 2.217363 2.654627 1.107523 5.235609 4.881106 5.812192 4.507115 3.519292 4.024584 2.617171 4.037239 2.720375 2.369499 3.045365 2.566338 3.727898 1.781056 0.000000 2.201513 2.769514 3.046682 4.107581 4.452322 3.381077 4.818373 4.208005 1.107167 3.158965 2.231853 3.067680 2.432691 3.208729 4.921264 4.840576 5.233358 4.266309 2.781877 5.854467 5.037210 4.368136 5.246973 0.000000 2.227490 3.389874 3.240363 4.684851 4.344615 4.258466 4.880387 5.138061 1.104992 3.416000 2.244094 2.443114 3.615988 3.146937 5.559758 4.305778 5.264643 5.063342 4.031071 5.976546 4.798472 5.595376 6.060653 1.786323 0.000000 2.769722 2.201527 4.107726 3.046573 4.208074 4.818431 3.381024 4.452258 3.159191 1.107165 2.231863 2.432948 3.067684 4.921467 3.208495 4.368252 5.247019 5.854524 5.037287 4.266198 2.781828 4.840490 5.233265 3.990452 3.809387 0.000000 3.389841 2.227450 4.684814 3.240385 5.138079 4.880316 4.258532 4.344579 3.415855 1.104993 2.244111 3.616018 2.442991 5.559713 3.146984 5.595407 6.060673 5.976476 4.798353 5.063422 4.031176 4.305723 5.264633 3.808913 4.333898 1.786315 0.000000 3.060367 3.293296 4.588152 4.708826 5.275974 5.461475 5.090323 5.704162 2.229592 2.230747 1.105162 2.904472 3.702746 4.977297 5.180261 5.259581 6.352929 6.484064 5.307128 6.147517 4.636416 6.005498 6.670737 3.051355 2.405727 2.392534 2.874322 0.000000 3.293453 3.060742 4.709122 4.588547 5.704324 5.090903 5.461642 5.276589 2.230775 2.229666 1.105159 3.702615 2.905166 5.180503 4.977691 6.005470 6.670989 6.148099 4.637119 6.484269 5.307101 5.260354 6.353508 2.392675 2.874136 3.051262 2.405750 1.776763 0.000000 1.8677177 0.9681795 0.8865332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 146 146 146 146 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5154 LenP2D= 18479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.20D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.050801742797 -429.112363717863 -0.061561975066 -429.336037358285 -0.223673640422 -429.337462641722 -0.001425283437 -429.339275006937 -0.001812365214 -429.339301605495 -0.000026598558 -429.339304680906 -0.000003075412 -429.338787161834 0.000517519072 -429.338788427245 -0.000001265411 -429.338788431797 -0.000000004552 -429.338788451391 -0.000000019594 -429.338788453007 -0.000000001616 -429.338788453033 -0.000000000026 -429.338788453052 -0.000000000019 -429.338788453 14 4.275323659539e+02 -2.363296554427e+03 8.226957007470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47196039e-02 -5.52338301e-05 -1.34806846e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007737188 0.009363641 0.009270016 -0.007839804 -0.009418813 -0.009177156 -0.008182088 -0.003409308 -0.003215934 -0.008110645 0.003436742 0.003273897 -0.000162871 0.004041379 -0.000585038 0.004551090 0.003243841 0.001611313 0.004602111 -0.003345315 -0.001672143 -0.000062774 -0.003918174 0.000529781 0.006304651 0.009004070 -0.000614056 0.006314834 -0.008987208 0.000551156 0.009500825 0.000011283 -0.000025092 -0.001348691 -0.007063855 -0.005061510 -0.001365273 0.007078000 0.005028050 -0.001551920 0.008310488 -0.000844727 -0.001555837 -0.008310474 0.000837005 0.001963020 0.003445921 -0.005828320 -0.006173456 0.002663268 0.001882254 -0.004518934 0.005173474 -0.000559085 0.003755246 0.003160827 0.005226131 -0.004573343 -0.005187366 0.000551485 0.003744489 -0.003144394 -0.005190559 0.001976367 -0.003458105 0.005869019 -0.006232754 -0.002680539 -0.001896850 -0.000440168 0.003499690 0.005926575 0.003417116 0.006733388 -0.002201523 -0.000428805 -0.003507131 -0.005923943 0.003398892 -0.006735454 0.002213132 0.005364594 0.001640677 -0.003572759 0.005391316 -0.001640552 0.003598882 0.009500825 0.004891739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.345087226180 -429.345107917619 -0.000020691439 -429.345107482823 0.000000434796 -429.345108275581 -0.000000792758 -429.345108278659 -0.000000003078 -429.345108279445 -0.000000000786 -429.345108279465 -0.000000000020 -429.345108279 7 4.268887525791e+02 -2.346380448559e+03 8.146419830566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.888989 -9.888971 -9.884557 -9.881871 -9.881855 -9.881515 -9.881515 -9.880969 -9.880968 -9.880799 -9.880716 -0.778541 -0.723065 -0.670188 -0.653189 -0.620580 -0.611072 -0.534141 -0.524995 -0.508506 -0.490587 -0.443815 -0.426994 -0.422951 -0.394517 -0.382105 -0.365341 -0.349187 -0.332543 -0.325857 -0.321391 -0.312199 -0.305844 -0.304304 -0.285909 -0.281636 -0.275955 -0.265200 -0.260068 -0.239460 -0.229779 -0.227649 0.078330 0.093945 0.096544 0.102159 0.103868 0.116653 0.121461 0.123618 0.130603 0.134203 0.152020 0.156677 0.159054 0.166250 0.170244 0.176441 0.180594 0.189863 0.206376 0.210043 0.212744 0.220671 0.227419 0.238059 0.247124 0.254461 0.256124 0.271305 0.272625 0.285937 0.291807 0.294851 0.304366 0.316672 0.330016 0.332412 0.335825 0.344153 0.356490 0.379340 0.385541 0.395286 0.418585 0.423375 0.433348 0.447914 0.454457 0.462329 0.465597 0.482142 0.484032 0.499622 0.521575 0.531554 0.544473 0.573760 0.584414 0.604888 0.622639 0.654349 0.672502 0.699785 0.719462 0.837789 0.860956 0.931229 0.945954 0.952555 0.956481 0.975086 0.997803 1.004505 1.061258 1.061417 1.084675 1.087206 1.118507 1.121686 1.136921 1.139469 1.168357 1.177159 1.217620 1.239423 1.245393 1.272857 1.284543 1.291680 1.304476 1.425364 1.435792 1.579407 1.664347 22.458361 22.580701 22.604786 22.620833 22.637785 22.665527 22.670273 22.685965 22.709295 22.739150 22.747678 15.957800 15.959809 15.959400 15.957477 15.959291 15.958107 15.958133 15.957951 15.958368 15.957042 15.956560 1.246061 1.302387 1.419261 1.369882 1.424057 1.431809 1.360241 1.369704 1.286115 1.265702 1.110371 0.924942 0.928375 1.160145 0.975284 1.024321 1.103607 1.096016 1.137602 1.151803 1.165428 1.112526 1.250518 1.254701 1.275500 1.175251 1.307006 1.159291 1.384278 1.352617 1.379639 1.075128 1.074367 1.141373 1.064017 1.088049 1.085719 1.113808 1.079390 1.203498 1.093871 1.222259 1.004486 1.126060 1.100474 1.107177 1.262707 1.545269 1.268651 1.411110 1.319210 1.330008 1.460420 1.487921 1.180446 1.378117 1.171851 1.256467 1.378838 1.506012 1.603259 1.162185 1.221176 1.625070 1.449596 1.734700 1.650542 1.372297 1.589184 1.231343 1.479015 1.179424 1.754858 2.308265 1.996047 2.304557 2.383972 2.374940 2.396643 2.291864 2.002160 2.219200 2.891883 2.087511 1.974611 1.911203 2.008497 1.689462 1.752963 1.693196 1.869917 2.155332 1.851793 1.766597 2.638313 1.883789 2.986826 3.092706 3.050231 2.958922 3.084921 3.151100 3.095003 2.821527 2.898160 3.007174 3.076433 2.718495 2.671410 2.822527 2.669015 2.606400 2.718778 2.772048 2.664578 2.817662 2.734308 2.834804 2.797102 2.688947 2.854958 2.973966 3.040462 3.191823 57.422880 57.419058 57.411044 57.402123 57.408317 57.395834 57.379620 57.384361 57.395764 57.392823 57.372907 4.268887525791D+02 PT566.700S 2017-07-17T23:12:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.007960 -0.007782 -0.133781 -0.133793 -0.500654 -0.497478 -0.497531 -0.500674 -0.612481 -0.612492 -0.387499 0.209868 0.209814 0.204956 0.204945 0.217107 0.218152 0.207930 0.225375 0.207996 0.225371 0.217124 0.218178 0.238177 0.212075 0.238199 0.212052 0.212392 0.212414 0.00000 -9.88152 -9.88151 -9.88097 -9.88097 -9.88080 -9.88072 -0.77854 -0.72306 -0.67019 -0.65319 -0.62058 -0.61107 -0.53414 -0.52499 -0.50851 -0.49059 -0.44381 -0.42699 -0.42295 -0.39452 -0.38210 -0.36534 -0.34919 -0.33254 -0.32586 -0.32139 -0.31220 -0.30584 -0.30430 -0.28591 -0.28164 -0.27596 -0.26520 -0.26007 -0.23946 -0.22978 -0.22765 0.07833 0.09394 0.09654 0.10216 0.10387 0.11665 0.12146 0.12362 0.13060 0.13420 0.15202 0.15668 0.15905 0.16625 0.17024 0.17644 0.18059 0.18986 0.20638 0.21004 0.21274 0.22067 0.22742 0.23806 0.24712 0.25446 0.25612 0.27130 0.27263 0.28594 0.29181 0.29485 0.30437 0.31667 0.33002 0.33241 0.33582 0.34415 0.35649 0.37934 0.38554 0.39529 0.41858 0.42338 0.43335 0.44791 0.45446 0.46233 0.46560 0.48214 0.48403 0.49962 0.52158 0.53155 0.54447 0.57376 0.58441 0.60489 0.62264 0.65435 0.67250 0.69979 0.71946 0.83779 0.86096 0.93123 0.94595 0.95256 0.95648 0.97509 0.99780 1.00451 1.06126 1.06142 1.08467 1.08721 1.11851 1.12169 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17434 0.81404 0.72183 0.56217 0.86198 0.85963 0.89182 -0.01778 0.07491 0.06356 1.17434 0.81404 0.72183 0.56216 0.86198 0.85963 0.89182 -0.01781 0.07490 0.06357 1.17435 0.81407 0.72105 0.59630 0.85142 0.90309 0.84912 0.04764 0.16250 0.01380 1.17435 0.81407 0.72105 0.59630 0.85142 0.90309 0.84912 0.04764 0.16250 0.01380 1.17434 0.81419 0.72246 0.63665 0.89763 0.84795 0.89260 0.22170 0.10254 0.17002 1.17432 0.81419 0.72256 0.63016 0.90643 0.85697 0.87976 0.23195 0.12035 0.14423 1.17432 0.81419 0.72256 0.63016 0.90644 0.85697 0.87976 0.23196 0.12035 0.14422 1.17434 0.81419 0.72246 0.63665 0.89763 0.84795 0.89261 0.22168 0.10254 0.17003 1.17432 0.81417 0.72096 0.65568 0.85511 0.87916 0.91246 0.11989 0.15217 0.29580 1.17432 0.81417 0.72096 0.65568 0.85511 0.87916 0.91247 0.11989 0.15215 0.29583 1.17436 0.81425 0.72394 0.62505 0.88295 0.82443 0.92021 0.14964 0.08221 0.18441 0.51765 0.28903 0.51765 0.28902 0.51772 0.28372 0.51772 0.28372 0.51610 0.27372 0.51680 0.27234 0.51591 0.28133 0.51668 0.26551 0.51591 0.28134 0.51668 0.26551 0.51610 0.27372 0.51680 0.27234 0.51552 0.25879 0.51618 0.27902 0.51553 0.25876 0.51618 0.27904 0.51588 0.27682 0.51588 0.27681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.006494 -0.006468 -0.133333 -0.133339 -0.480089 -0.480928 -0.480925 -0.480086 -0.579734 -0.579736 -0.381456 0.193322 0.193325 0.198559 0.198557 0.210182 0.210862 0.202757 0.217809 0.202757 0.217808 0.210182 0.210862 0.225688 0.204802 0.225717 0.204781 0.207306 0.207308 0.00000 -3.65982586e-02 -2.20482971e-06 -1.78696377e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0930 0.0000 0.0000 0.0930 -69.1001 -69.7387 -68.3543 0.0000 0.0000 -0.3649 -0.0357 -0.6743 0.7100 0.0000 0.0000 -0.3649 -6.5733 0.0021 0.0032 -1.4131 0.0008 0.0007 4.4334 0.0002 0.0004 -0.9211 -1263.2729 -546.8031 -414.7687 0.0023 -0.0047 0.0041 -8.8974 -0.0139 -4.6257 -305.2035 -282.0480 -160.7779 -2.6595 -0.0042 0.0003 0 -429.3451083 8.626E-9 7.969E-5 -0.0265572,-0.5013411,0.5278982,0.0000066,0.0000047,-0.2712572 C01 [X(C11H18)] -0.0365983 -0.0000022 -0.0000179 @ -0.000143269 0.000319322 -0.000066214 -0.000148301 -0.000320012 0.000063013 0.000072286 -0.000006614 -0.000098521 0.000074613 0.000006678 0.000098476 0.000085374 0.000018677 0.000052536 -0.000102171 -0.000144772 0.000080664 -0.000102033 0.000141546 -0.000080769 0.000085257 -0.000014687 -0.000051883 -0.000089314 -0.000121713 0.000023947 -0.000084271 0.000122284 -0.000019672 0.000082942 -0.000001464 -0.000002698 -0.000062270 0.000038137 0.000030905 -0.000061603 -0.000037699 -0.000030180 0.000021329 -0.000030196 0.000033860 0.000020996 0.000030106 -0.000033659 -0.000054901 -0.000022868 0.000067771 0.000019505 0.000051861 0.000000096 0.000076641 -0.000101634 0.000049342 0.000056874 0.000021331 -0.000004405 0.000077333 0.000102517 -0.000048977 0.000056887 -0.000021174 0.000004433 -0.000054916 0.000022324 -0.000067656 0.000019844 -0.000052182 0.000000288 0.000046162 -0.000014174 -0.000049703 0.000039286 0.000003510 0.000088228 0.000044963 0.000015233 0.000048746 0.000040144 -0.000003973 -0.000089708 -0.000007800 0.000007658 0.000052301 -0.000009583 -0.000008021 -0.000050560 132.1177 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000142242 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13532.inp" -scrdir="/scratch/" chk=000142242-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000087 0.006396 0.001948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.5046172673 146 336 146 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.550936 0.000000 1.552871 2.511282 0.000000 2.511279 1.552876 2.651365 0.000000 2.465349 3.083015 1.563271 2.554191 0.000000 2.560714 2.740941 1.557331 2.554386 2.510551 0.000000 2.740938 2.560719 2.554388 1.557332 1.572262 3.065736 0.000000 3.083015 2.465357 2.554194 1.563266 2.805620 1.572269 2.510546 0.000000 1.542063 2.389540 2.782625 3.781190 3.950989 3.553218 4.247826 4.242639 0.000000 2.389565 1.542059 3.781203 2.782598 4.242622 4.247835 3.553187 3.950981 2.544615 0.000000 2.422361 2.422422 3.938968 3.938990 4.790085 4.579996 4.579872 4.790215 1.584506 1.584526 0.000000 1.114288 2.158914 2.147493 2.889968 2.425199 3.437109 2.612096 3.795787 2.123268 2.522297 2.647367 0.000000 2.158909 1.114284 2.889966 2.147496 3.795786 2.612099 3.437111 2.425213 2.522281 2.123281 2.647614 3.054443 0.000000 2.226083 3.479072 1.106982 3.758343 2.211870 2.207242 3.519977 3.519017 3.031098 4.605886 4.438790 2.686913 3.753331 0.000000 3.479066 2.226082 3.758343 1.106982 3.519013 3.519978 2.207241 2.211870 4.605860 3.031048 4.438818 3.753328 2.686915 4.865318 0.000000 2.821860 3.724434 2.206820 3.425829 1.107054 3.479051 2.214668 3.890874 4.164541 4.603630 4.994455 2.376187 4.556851 2.481030 4.331574 0.000000 3.438513 3.950038 2.197964 3.150132 1.107524 2.654640 2.217362 2.949883 4.881123 5.235599 5.812103 3.519279 4.507125 2.617164 4.024594 1.781053 0.000000 3.515372 3.826522 2.193882 3.423117 2.857210 1.106949 3.668738 2.213063 4.494464 5.339248 5.637523 4.289139 3.697386 2.466197 4.329773 3.781519 2.566352 0.000000 2.773127 2.896861 2.199741 3.162082 3.481011 1.106989 3.965223 2.220697 3.282750 4.266669 4.340332 3.827405 2.374276 2.617110 4.038606 4.355273 3.727910 1.775185 0.000000 3.826521 3.515379 3.423122 2.193884 2.213063 3.668742 1.106951 2.857204 5.339242 4.494427 5.637411 3.697385 4.289144 4.329774 2.466199 2.814719 2.369504 4.049017 4.655596 0.000000 2.896865 2.773132 3.162090 2.199742 2.220695 3.965227 1.106991 3.481008 4.266651 3.282711 4.340116 2.374280 3.827407 4.038612 2.617102 2.375339 3.045364 4.655597 4.756148 1.775183 0.000000 3.724440 2.821876 3.425832 2.206822 3.890874 2.214668 3.479050 1.107053 4.603652 4.164548 4.994684 4.556860 2.376211 4.331578 2.481037 4.961542 4.037249 2.814710 2.375337 3.781515 4.355274 0.000000 3.950029 3.438520 3.150125 2.197961 2.949872 2.217363 2.654626 1.107523 5.235610 4.881106 5.812192 4.507115 3.519292 4.024584 2.617171 4.037239 2.720376 2.369499 3.045365 2.566338 3.727899 1.781056 0.000000 2.201513 2.769514 3.046682 4.107580 4.452321 3.381077 4.818372 4.208005 1.107167 3.158965 2.231853 3.067679 2.432692 3.208730 4.921264 4.840575 5.233358 4.266309 2.781878 5.854467 5.037209 4.368136 5.246973 0.000000 2.227490 3.389874 3.240363 4.684850 4.344614 4.258465 4.880386 5.138061 1.104992 3.415999 2.244094 2.443113 3.615988 3.146937 5.559758 4.305777 5.264642 5.063342 4.031070 5.976546 4.798471 5.595375 6.060653 1.786323 0.000000 2.769722 2.201527 4.107726 3.046573 4.208075 4.818432 3.381025 4.452259 3.159191 1.107165 2.231863 2.432948 3.067685 4.921468 3.208496 4.368252 5.247019 5.854524 5.037287 4.266199 2.781828 4.840491 5.233265 3.990452 3.809387 0.000000 3.389841 2.227450 4.684813 3.240385 5.138079 4.880316 4.258532 4.344578 3.415855 1.104993 2.244111 3.616018 2.442991 5.559714 3.146984 5.595406 6.060673 5.976476 4.798352 5.063423 4.031176 4.305723 5.264633 3.808912 4.333898 1.786315 0.000000 3.060367 3.293296 4.588152 4.708826 5.275974 5.461474 5.090323 5.704162 2.229592 2.230747 1.105162 2.904472 3.702746 4.977297 5.180261 5.259581 6.352930 6.484064 5.307128 6.147518 4.636416 6.005498 6.670736 3.051354 2.405727 2.392535 2.874322 0.000000 3.293454 3.060742 4.709121 4.588547 5.704324 5.090903 5.461643 5.276589 2.230775 2.229666 1.105160 3.702615 2.905167 5.180504 4.977691 6.005470 6.670990 6.148099 4.637119 6.484269 5.307101 5.260353 6.353508 2.392674 2.874136 3.051262 2.405751 1.776763 0.000000 C11H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,10,5,6,7,8,3,4,1,2/E:(2,3)(4,5,6,7)(8,9)(10,11)/rA:29CCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9s10;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8677178 0.9681796 0.8865332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5154 LenP2D= 18479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.20D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.080028893742 -429.136599613114 -0.056570719373 -429.342678648897 -0.206079035782 -429.343830438582 -0.001151789685 -429.345719978463 -0.001889539881 -429.345745870033 -0.000025891570 -429.345748476477 -0.000002606444 -429.344995477923 0.000752998554 -429.344996836564 -0.000001358642 -429.344996850136 -0.000000013572 -429.344996862112 -0.000000011976 -429.344996864750 -0.000000002638 -429.344996864773 -0.000000000023 -429.344996864793 -0.000000000020 -429.344996865 14 4.268892302013e+02 -2.346380865184e+03 8.146420208507e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179124. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.85D-15 1.11D-09 XBig12= 9.60D+01 2.62D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.85D-15 1.11D-09 XBig12= 4.89D+00 3.11D-01. 87 vectors produced by pass 2 Test12= 4.85D-15 1.11D-09 XBig12= 9.91D-03 1.25D-02. 87 vectors produced by pass 3 Test12= 4.85D-15 1.11D-09 XBig12= 3.83D-06 1.90D-04. 37 vectors produced by pass 4 Test12= 4.85D-15 1.11D-09 XBig12= 1.61D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.11D-09 XBig12= 6.63D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.033 0.000 103.879 0.000 0.294 98.418 176.419 0.000 169.225 0.000 0.588 170.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214S 2017-07-17T23:18:01.000+02:00 -9.88899 -9.88897 -9.88455 -9.88187 -9.88185 -9.88152 -9.88152 -9.88096 -9.88096 -9.88079 -9.88070 -0.77853 -0.72306 -0.67019 -0.65319 -0.62058 -0.61107 -0.53414 -0.52500 -0.50851 -0.49058 -0.44381 -0.42699 -0.42295 -0.39452 -0.38210 -0.36534 -0.34919 -0.33255 -0.32585 -0.32140 -0.31220 -0.30585 -0.30431 -0.28591 -0.28164 -0.27596 -0.26520 -0.26007 -0.23946 -0.22978 -0.22765 0.07833 0.09395 0.09655 0.10216 0.10387 0.11665 0.12146 0.12362 0.13061 0.13422 0.15202 0.15668 0.15906 0.16625 0.17024 0.17644 0.18059 0.18986 0.20637 0.21004 0.21275 0.22067 0.22742 0.23806 0.24712 0.25446 0.25612 0.27130 0.27263 0.28594 0.29181 0.29485 0.30437 0.31667 0.33001 0.33241 0.33583 0.34415 0.35650 0.37935 0.38554 0.39529 0.41859 0.42339 0.43334 0.44792 0.45446 0.46233 0.46560 0.48215 0.48403 0.49962 0.52157 0.53155 0.54449 0.57376 0.58441 0.60489 0.62265 0.65437 0.67257 0.69980 0.71950 0.83785 0.86096 0.93124 0.94596 0.95256 0.95650 0.97509 0.99780 1.00453 1.06127 1.06141 1.08471 1.08720 1.11851 1.12169 1.13693 1.13947 1.16836 1.17716 1.21762 1.23943 1.24539 1.27286 1.28455 1.29169 1.30449 1.42537 1.43578 1.57941 1.66434 22.45837 22.58070 22.60479 22.62084 22.63779 22.66553 22.67027 22.68596 22.70930 22.73916 22.74768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.006252 -0.006227 -0.133394 -0.133400 -0.480110 -0.480865 -0.480861 -0.480108 -0.579702 -0.579703 -0.381610 0.193216 0.193219 0.198569 0.198566 0.210191 0.210851 0.202732 0.217783 0.202732 0.217781 0.210191 0.210851 0.225654 0.204791 0.225683 0.204769 0.207327 0.207329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.186963 0.186991 0.065174 0.065166 -0.059068 -0.060350 -0.060348 -0.059066 -0.149257 -0.149251 0.033046 0.00000 -3.66935193e-02 2.68514204e-06 1.66714331e-05 1.19032629e+02 -7.88551688e-05 1.03879201e+02 1.56472516e-04 2.93690699e-01 9.84183460e+01 -34.2942 -23.7662 -16.3649 -0.0007 0.0002 0.0003 107.6507 169.6403 203.2909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 107.4430 169.6087 203.2819 227.8800 278.2768 328.7041 341.7561 458.3948 468.6472 503.8453 505.3707 607.2481 644.4140 739.9433 761.2500 792.7063 811.9820 842.2577 843.6842 850.3147 871.8606 872.5159 923.4664 938.1130 955.4454 979.3655 1013.2346 1021.1688 1034.4630 1051.2783 1060.7703 1101.2327 1114.5779 1114.6446 1125.0733 1137.1827 1156.2723 1176.5952 1180.0684 1216.1773 1218.1086 1230.4829 1242.8291 1255.3413 1259.5110 1274.4981 1279.8079 1288.3407 1300.2176 1316.0227 1316.2330 1318.2206 1329.1663 1347.6600 1377.1482 1387.6111 1462.3203 1463.9883 1465.1428 1471.8515 1477.3024 1484.1692 1487.3857 2906.5361 2925.3927 2970.9148 2973.9815 2983.5123 2983.6974 2985.9105 2987.7653 3006.5509 3008.4715 3012.2346 3024.1687 3025.8210 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